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General Machine Learning · Causality

Wenjie Wang, Mingming Gong, Biwei Huang, James Bailey, Bo Han, Kun Zhang, Feng Liu

Conditional independence (CI) testing is a fundamental yet challenging task in modern statistics and machine learning. One pivotal class of methods for assessing conditional independence encompasses kernel-based approaches, known for assessing CI by detecting general conditional dependence without imposing strict assumptions on relationships or data distributions. As with any method utilizing kernels, selecting appropriate kernels is crucial for precise identification. However, it remains underexplored in kernel-based CI methods, where the kernels are often determined manually or heuristically. In this paper, we analyze and propose a kernel parameter selection approach for the kernel-based conditional independence test (KCI). The kernel parameters are selected based on the ratio of the statistic to the asymptotic variance, which approximates the test power for the given parameters at large sample sizes. The search procedure is grid-based, allowing for parallelization with manageable additional computation time. We theoretically demonstrate the consistency of the proposed criterion and conduct extensive experiments on both synthetic and real data to show the effectiveness of our method.

Reinforcement Learning · Everything Else

Wenqian Ye, Guangtao Zheng, Aidong Zhang

In reinforcement learning from human feedback, preference-based reward models play a central role in aligning large language models to human-aligned behavior. However, recent studies show that these models are prone to reward hacking and often fail to generalize well due to over-optimization. They achieve high reward scores by exploiting shortcuts, that is, exploiting spurious features (e.g., response verbosity, agreeable tone, or sycophancy) that correlate with human preference labels in the training data rather than genuinely reflecting the intended objectives. In this paper, instead of probing these issues one at a time, we take a broader view of the reward hacking problem as shortcut behaviors and introduce a principled yet flexible approach to mitigate shortcut behaviors in preference-based reward learning. Inspired by the invariant theory in the kernel perspective, we propose Preference-based Reward Invariance for Shortcut Mitigation (PRISM), which learns group-invariant kernels with feature maps in a closed-form learning objective. Experimental results in several benchmarks show that our method consistently improves the accuracy of the reward model on diverse out-of-distribution tasks and reduces the dependency on shortcuts in downstream policy models, establishing a robust framework for preference-based alignment.

Deep Learning · Attention Mechanisms

Yanan Li, Fanxu Meng, Muhan Zhang, Shiai Zhu, Shangguang Wang, Mengwei Xu

As Large Language Models (LLMs) are frequently updated, LoRA weights trained on earlier versions quickly become obsolete. The conventional practice of retraining LoRA weights from scratch on the latest model is costly, time-consuming, and environmentally detrimental, particularly as the diversity of LLMs and downstream tasks expands. This motivates a critical question: "How can we efficiently leverage existing LoRA weights to adapt to newer model versions?" To address this, we propose LoRASuite, a modular approach tailored specifically to various types of LLM updates. First, we compute a transfer matrix utilizing known parameters from both old and new LLMs. Next, we allocate corresponding layers and attention heads based on centered kernel alignment and cosine similarity metrics, respectively. A subsequent small-scale, skillful fine-tuning step ensures numerical stability. Experimental evaluations demonstrate that LoRASuite consistently surpasses small-scale vanilla LoRA methods. Notably, on backbone LLMs such as MiniCPM and Qwen, LoRASuite even exceeds the performance of full-scale LoRA retraining, with average improvements of +1.4 and +6.6 points on math tasks, respectively. Additionally, LoRASuite significantly reduces memory consumption by 5.5 GB and computational time by 78.23%.

Social Aspects · Fairness, Equity, Justice and Safety

Ramin Akbari, Milad Afshari, Vishnu Boddeti

Concept erasure aims to remove unwanted attributes, such as social or demographic factors, from learned representations, while preserving their task-relevant utility. While the goal of concept erasure is protection against all adversaries, existing methods remain vulnerable to nonlinear ones. This vulnerability arises from their failure to fully capture the complex, nonlinear statistical dependencies between learned representations and unwanted attributes. Moreover, although the existence of a trade-off between utility and erasure is expected, its progression during the erasure process, i.e., the cost of erasure, remains unstudied. In this work, we introduce Obliviator, a post-hoc erasure method designed to fully capture nonlinear statistical dependencies. We formulate erasure from a functional perspective, leading to an optimization problem involving a composition of kernels that lacks a closed-form solution. Instead of solving this problem in a single shot, we adopt an iterative approach that gradually morphs the feature space to achieve a more utility-preserving erasure. Unlike prior methods, Obliviator guards unwanted attribute against nonlinear adversaries. Our gradual approach quantifies the cost of nonlinear guardedness and reveals the dynamics between attribute protection and utility-preservation over the course of erasure. The utility-erasure trade-off curves obtained by Obliviator outperform the baselines and demonstrate its strong generalizability: its erasure becomes more utility-preserving when applied to the better-disentangled representations learned by more capable models.

Hoang Pham, The Anh Ta, Tom Jacobs, Rebekka Burkholz, Long Tran-Thanh

Sparse neural networks promise efficiency, yet training them effectively remains a fundamental challenge. Despite advances in pruning methods that create sparse architectures, understanding why some sparse structures are better trainable than others with the same level of sparsity remains poorly understood. Aiming to develop a systematic approach to this fundamental problem, we propose a novel theoretical framework based on the theory of graph limits, particularly graphons, that characterizes sparse neural networks in the infinite-width regime. Our key insight is that connectivity patterns of sparse neural networks induced by pruning methods converge to specific graphons as networks' width tends to infinity, which encodes implicit structural biases of different pruning methods. We postulate the *Graphon Limit Hypothesis* and provide empirical evidence to support it. Leveraging this graphon representation, we derive a *Graphon Neural Tangent Kernel (Graphon NTK)* to study the training dynamics of sparse networks in the infinite width limit. Graphon NTK provides a general framework for the theoretical analysis of sparse networks. We empirically show that the spectral analysis of Graphon NTK correlates with observed training dynamics of sparse networks, explaining the varying convergence behaviours of different pruning methods. Our framework provides theoretical insights into the impact of connectivity patterns on the trainability of various sparse network architectures.

Computer Vision · 3D Rendering & Reconstruction

Kang Yang, Gaofeng Dong, Sijie Ji, Wan Du, Mani Srivastava

Synthesizing radio-frequency (RF) data given the transmitter and receiver positions, e.g., received signal strength indicator (RSSI), is critical for wireless networking and sensing applications, such as indoor localization. However, it remains challenging due to complex propagation interactions, including reflection, diffraction, and scattering. State-of-the-art neural radiance field (NeRF)-based methods achieve high-fidelity RF data synthesis but are limited by long training times and high inference latency. We introduce GSRF, a framework that extends 3D Gaussian Splatting (3DGS) from the optical domain to the RF domain, enabling efficient RF data synthesis. GSRF realizes this adaptation through three key innovations: First, it introduces complex-valued 3D Gaussians with a hybrid Fourier–Legendre basis to model directional and phase-dependent radiance. Second, it employs orthographic splatting for efficient ray–Gaussian intersection identification. Third, it incorporates a complex-valued ray tracing algorithm, executed on RF-customized CUDA kernels and grounded in wavefront propagation principles, to synthesize RF data in real time. Evaluated across various RF technologies, GSRF preserves high-fidelity RF data synthesis while achieving significant improvements in training efficiency, shorter training time, and reduced inference latency.

Optimization · Bayesian & Black-box Optimization

Haowei Wang, Jingyi Wang, Zhongxiang Dai, Nai-Yuan Chiang, Szu Hui Ng, Cosmin Petra

Constrained Bayesian optimization (CBO) methods have seen significant success in black-box optimization with constraints. One of the most commonly used CBO methods is the constrained expected improvement (CEI) algorithm. CEI is a natural extension of expected improvement (EI) when constraints are incorporated. However, the theoretical convergence rate of CEI has not been established. In this work, we study the convergence rate of CEI by analyzing its simple regret upper bound. First, we show that when the objective function $f$ and constraint function $c$ are assumed to each lie in a reproducing kernel Hilbert space (RKHS), CEI achieves the convergence rates of $\mathcal{O} \left(t^{-\frac{1}{2}}\log^{\frac{d+1}{2}}(t) \right) \ \text{and }\ \mathcal{O}\left(t^{\frac{-\nu}{2\nu+d}} \log^{\frac{\nu}{2\nu+d}}(t)\right)$ for the commonly used squared exponential and Matérn kernels, respectively. Second, we show that when $f$ and $c$ are assumed to be sampled from Gaussian processes (GPs), CEI achieves the same convergence rates with a high probability. Numerical experiments are performed to validate the theoretical analysis.

Probabilistic Methods · Gaussian Processes

Masahiro Kohjima

Shuffled regression is the problem of learning regression functions from shuffled data where the correspondence between the input features and target response is unknown. This paper proposes a probabilistic model for shuffled regression called Gaussian Process Shuffled Regression (GPSR). By introducing Gaussian processes as a prior of regression functions in function space via the kernel function, GPSR can express a wide variety of functions in a nonparametric manner while quantifying the uncertainty of the prediction. By adopting the Bayesian evidence maximization framework and a theoretical analysis of the connection between the marginal likelihood/predictive distribution of GPSR and that of standard Gaussian process regression (GPR), we derive an easy-to-implement inference algorithm for GPSR that iteratively applies GPR and updates the input-output correspondence. To reduce computation costs and obtain closed-form solutions for correspondence updates, we also develop a sparse approximate variant of GPSR using its weight space formulation, which can be seen as Bayesian shuffled linear regression with random Fourier features. Experiments on benchmark datasets confirm the effectiveness of our GPSR proposal.

Computer Vision · Image and Video Generation

Zeyu Zhang, Yiran Wang, Danning Li, Dong Gong, Ian Reid, Richard Hartley

Diffusion models have recently advanced 3D human motion generation by producing smoother and more realistic sequences from natural language. However, existing approaches face two major challenges: high computational cost during training and inference, and limited scalability due to reliance on U-Net inductive bias. To address these challenges, we propose **FlashMo**, a frequency-aware sparse motion diffusion model that prunes low-frequency tokens to enhance efficiency without custom kernel design. We further introduce *MotionSiT*, a scalable diffusion transformer based on a joint-temporal factorized interpolant with Lie group geodesics over $\mathrm{SO}(3)$ manifolds, enabling principled generation of joint rotations. Extensive experiments on the large-scale MotionHub V2 dataset and standard benchmarks including HumanML3D and KIT-ML demonstrate that our method significantly outperforms previous approaches in motion quality, efficiency, and scalability. Compared to the state-of-the-art 1-step distillation baseline, FlashMo reduces **12.9%** inference time and FID by **34.1%**. Project website: https://steve-zeyu-zhang.github.io/FlashMo.

General Machine Learning · Causality

Peng Wu, Haoxuan Li, Chunyuan Zheng, Yan Zeng, Jiawei Chen, Yang Liu, Ruocheng Guo, Kun Zhang

Counterfactual inference aims to estimate the counterfactual outcome at the individual level given knowledge of an observed treatment and the factual outcome, with broad applications in fields such as epidemiology, econometrics, and management science. Previous methods rely on a known structural causal model (SCM) or assume the homogeneity of the exogenous variable and strict monotonicity between the outcome and exogenous variable. In this paper, we propose a principled approach for identifying and estimating the counterfactual outcome. We first introduce a simple and intuitive rank preservation assumption to identify the counterfactual outcome without relying on a known structural causal model. Building on this, we propose a novel ideal loss for theoretically unbiased learning of the counterfactual outcome and further develop a kernel-based estimator for its empirical estimation. Our theoretical analysis shows that the rank preservation assumption is not stronger than the homogeneity and strict monotonicity assumptions, and shows that the proposed ideal loss is convex, and the proposed estimator is unbiased. Extensive semi-synthetic and real-world experiments are conducted to demonstrate the effectiveness of the proposed method.

Deep Learning · Algorithms

Ruben Solozabal, Velibor Bojkovic, Hilal AlQuabeh, Kentaro Inui, Martin Takac

Current methods for initializing state space models (SSMs) parameters mainly rely on the \textit{HiPPO framework}, which is based on an online approximation of orthogonal polynomials. Recently, diagonal alternatives have shown to reach a similar level of performance while being significantly more efficient due to the simplification in the kernel computation. However, the \textit{HiPPO framework} does not explicitly study the role of its diagonal variants. In this paper, we take a further step to investigate the role of diagonal SSM initialization schemes from the frequency perspective. Our work seeks to systematically understand how to parameterize these models and uncover the learning biases inherent in such diagonal state-space models. Based on our observations, we propose a diagonal initialization on the discrete Fourier domain \textit{S4D-DFouT}. The insights in the role of pole placing in the initialization enable us to further scale them and achieve state-of-the-art results on the Long Range Arena benchmark, allowing us to train from scratch on very large datasets as PathX-256.

Probabilistic Methods · Gaussian Processes

Siavash Ameli, Chris van der Heide, Liam Hodgkinson, Michael Mahoney

Computing eigenvalues of very large matrices is a critical task in many machine learning applications, including the evaluation of log-determinants, the trace of matrix functions, and other important metrics. As datasets continue to grow in scale, the corresponding covariance and kernel matrices become increasingly large, often reaching magnitudes that make their direct formation impractical or impossible. Existing techniques typically rely on matrix-vector products, which can provide efficient approximations, if the matrix spectrum behaves well. However, in settings like distributed learning, or when the matrix is defined only indirectly, access to the full data set can be restricted to only very small sub-matrices of the original matrix. In these cases, the matrix of nominal interest is not even available as an implicit operator, meaning that even matrix-vector products may not be available. In such settings, the matrix is "impalpable", in the sense that we have access to only masked snapshots of it. We draw on principles from free probability theory to introduce a novel method of "free decompression" to estimate the spectrum of such matrices. Our method can be used to extrapolate from the empirical spectral densities of small submatrices to infer the eigenspectrum of extremely large (impalpable) matrices (that we cannot form or even evaluate with full matrix-vector products). We demonstrate the effectiveness of this approach through a series of examples, comparing its performance against known limiting distributions from random matrix theory in synthetic settings, as well as applying it to submatrices of real-world datasets, matching them with their full empirical eigenspectra.

Reinforcement Learning · Deep RL

Haruki Settai, Naoya Takeishi, Takehisa Yairi

For continuous systems modeled by dynamical equations such as ODEs and SDEs, Bellman's principle of optimality takes the form of the Hamilton-Jacobi-Bellman (HJB) equation, which provides the theoretical target of reinforcement learning (RL). Although recent advances in RL successfully leverage this formulation, the existing methods typically assume the underlying dynamics are known a priori because they need explicit access to the coefficient functions of dynamical equations to update the value function following the HJB equation. We address this inherent limitation of HJB-based RL; we propose a model-free approach still targeting the HJB equation and propose the corresponding temporal difference method. We establish exponential convergence of the idealized continuous-time dynamics and empirically demonstrate its potential advantages over transition–kernel–based formulations. The proposed formulation paves the way toward bridging stochastic control and model-free reinforcement learning.

Yide Qiu, Tong Zhang, Shaoxiang Ling, Xing Cai, Ziqi Gu, Zhen Cui

Irregular data in the real world are usually organized as heterogeneous graphs consisting of multiple types of nodes and edges. However, current heterogeneous graph research confronts three fundamental challenges: i) Benchmark Deficiency, ii) Semantic Disalignment, and iii) Propagation Degradation. In this paper, we construct a large-scale, universal, and joint multi-domain heterogeneous graph dataset named UniHG to facilitate heterogeneous graph representation learning and cross-domain knowledge mining. Overall, UniHG contains 77.31 million nodes and 564 million directed edges with thousands of labels and attributes, which is currently the largest universal heterogeneous graph dataset available to the best of our knowledge. To perform effective learning and provide comprehensively benchmarks on UniHG , two key measures are taken, including i) the semantic alignment strategy for multi-attribute entities, which projects the feature description of multi-attribute nodes and edges into a common embedding space to facilitate information aggregation; ii) proposing the novel Heterogeneous Graph Decoupling (HGD) framework with a specifically designed Anisotropy Feature Propagation (AFP) module for learning effective multi-hop anisotropic propagation kernels. These two strategies enable efficient information propagation among a tremendous number of multi-attribute entities and meanwhile mine multi-attribute association adaptively through the multi-hop aggregation in large-scale heterogeneous graphs. Comprehensive benchmark results demonstrate that our model significantly outperforms existing methods with an accuracy improvement of 28.93\%. And the UniHG can facilitate downstream tasks, achieving an NDCG@20 improvement rate of 11.48\% and 11.71\%. The UniHG dataset and benchmark codes have been released at https://anonymous.4open.science/r/UniHG-AA78.

Data-centric AI · Data-centric AI methods and tools

Sk Tanzir Mehedi, Raja Jurdak, Chadni Islam, Gowri Sankar Ramachandran

Securing software supply chains is a growing challenge due to the inadequacy of existing datasets in capturing the complexity of next-gen attacks, such as multiphase malware execution, remote access activation, and dynamic payload generation. Existing datasets, which rely on metadata inspection and static code analysis, are inadequate for detecting such attacks. This creates a critical gap because these datasets do not capture what happens during and after a package is installed. To address this gap, we present QUT-DV25, a dynamic analysis dataset specifically designed to support and advance research on detecting and mitigating supply chain attacks within the Python Package Index (PyPI) ecosystem. This dataset captures install and post-install-time traces from 14,271 Python packages, of which 7,127 are malicious. The packages are executed in an isolated sandbox environment using an extended Berkeley Packet Filter (eBPF) kernel and user-level probes. It captures 36 real-time features, that includes system calls, network traffic, resource usages, directory access patterns, dependency logs, and installation behaviors, enabling the study of next-gen attack vectors. ML analysis using the QUT-DV25 dataset identified four malicious PyPI packages previously labeled as benign, each with thousands of downloads. These packages deployed covert remote access and multi-phase payloads, were reported to PyPI maintainers, and subsequently removed. This highlights the practical value of QUT-DV25, as it outperforms reactive, metadata, and static datasets, offering a robust foundation for developing and benchmarking advanced threat detection within the evolving software supply chain ecosystem.

Theory · Learning Theory

Fanghui Liu, Leello Tadesse Dadi, Volkan Cevher

Recent studies show that a reproducing kernel Hilbert space (RKHS) is not a suitable space to model functions by neural networks as the curse of dimensionality (CoD) cannot be evaded when trying to approximate even a single ReLU neuron. In this paper, we study a suitable function space for over-parameterized two-layer neural networks with bounded norms (e.g., the path norm, the Barron norm) in the perspective of sample complexity and generalization properties. First, we show that the path norm (as well as the Barron norm) is able to obtain width-independence sample complexity bounds, which allows for uniform convergence guarantees. Based on this result, we derive the improved result of metric entropy for $\epsilon$-covering up to $O(\epsilon^{-\frac{2d}{d+2}})$ ($d$ is the input dimension and the depending constant is at most polynomial order of $d$) via the convex hull technique, which demonstrates the separation with kernel methods with $\Omega(\epsilon^{-d})$ to learn the target function in a Barron space. Second, this metric entropy result allows for building a sharper generalization bound under a general moment hypothesis setting, achieving the rate at $O(n^{-\frac{d+2}{2d+2}})$. Our analysis is novel in that it offers a sharper and refined estimation for metric entropy (with a clear dependence relationship on the dimension $d$) and unbounded sampling in the estimation of the sample error and the output error.

Theory · Learning Theory

Alberto González-Sanz, François Bachoc, Jean-Michel Loubes, Louis Béthune

The distribution regression problem encompasses many important statistics and machine learning tasks, and arises in a large range of applications. Among various existing approaches to tackle this problem, kernel methods have become a method of choice. Indeed, kernel distribution regression is both computationally favorable, and supported by a recent learning theory. This theory also tackles the two-stage sampling setting, where only samples from the input distributions are available. In this paper, we improve the learning theory of kernel distribution regression. We address kernels based on Hilbertian embeddings, that encompass most, if not all, of the existing approaches. We introduce the novel near-unbiased condition on the Hilbertian embeddings, that enables us to provide new error bounds on the effect of the two-stage sampling, thanks to a new analysis. We show that this near-unbiased condition holds for three important classes of kernels, based on optimal transport and mean embedding. As a consequence, we strictly improve the existing convergence rates for these kernels. Our setting and results are illustrated by numerical experiments.

Theory · Learning Theory

Hongrui Chen, Jihao Long, Lei Wu

"We consider the problem of learning functions within the $\mathcal{F}_{p,\pi}$ and Barron spaces, which play crucial roles in understanding random feature models (RFMs), two-layer neural networks, as well as kernel methods. Leveraging tools from information-based complexity (IBC), we establish a dual equivalence between approximation and estimation, and then apply it to study the learning of the preceding function spaces. The duality allows us to focus on the more tractable problem between approximation and estimation. To showcase the efficacy of our duality framework, we delve into two important but under-explored problems: \begin{itemize} \item \textbf{Random feature learning beyond kernel regime:} We derive sharp bounds for learning $\cF_{p,\pi}$ using RFMs. Notably, the learning is efficient without the curse of dimensionality for $p>1$. This underscores the extended applicability of RFMs beyond the traditional kernel regime, since $\mathcal{F}_{p,\pi}$ with $p<2$ is strictly larger than the corresponding reproducing kernel Hilbert space (RKHS) where $p=2$. \item \textbf{The $L^\infty$ learning of RKHS:} We establish sharp, spectrum-dependent characterizations for the convergence of $L^\infty$ learning error in both noiseless and noisy settings. Surprisingly, we show that popular kernel ridge regression can achieve near-optimal performance in $L^\infty$ learning, despite it primarily minimizing square loss. \end{itemize} To establish the aforementioned duality, we introduce a type of IBC, termed $I$-complexity, to measure the size of a function class. Notably, $I$-complexity offers a tight characterization of learning in noiseless settings, yields lower bounds comparable to Le Cam's in noisy settings, and is versatile in deriving upper bounds. We believe that our duality framework holds potential for broad application in learning analysis across more scenarios."

Reinforcement Learning · Multi-agent

Tianxu Li, Kun Zhu

In cooperative Multi-Agent Reinforcement Learning (MARL), agents that share policy network parameters often learn similar behaviors, which hinders effective exploration and can lead to suboptimal cooperative policies. Recent advances have attempted to promote multi-agent diversity by leveraging the Wasserstein distance to increase policy differences. However, these methods cannot effectively encourage diverse policies due to ineffective Wasserstein distance caused by the policy similarity. To address this limitation, we propose Wasserstein Contrastive Diversity (WCD) exploration, a novel approach that promotes multi-agent diversity by maximizing the Wasserstein distance between the trajectory distributions of different agents in a latent representation space. To make the Wasserstein distance meaningful, we propose a novel next-step prediction method based on Contrastive Predictive Coding (CPC) to learn distinguishable trajectory representations. Additionally, we introduce an optimized kernel-based method to compute the Wasserstein distance more efficiently. Since the Wasserstein distance is inherently defined for two distributions, we extend it to support multiple agents, enabling diverse policy learning. Empirical evaluations across a variety of challenging multi-agent tasks demonstrate that WCD outperforms existing state-of-the-art methods, delivering superior performance and enhanced exploration.

Applications · Physics

Albert Matveev, Sanmitra Ghosh, Aamal Hussain, James-Michael Leahy, Michalis Michaelides

Operator learning is a powerful paradigm for solving partial differential equations, with Fourier Neural Operators serving as a widely adopted foundation. However, FNOs face significant scalability challenges due to overparameterization and offer no native uncertainty quantification -- a key requirement for reliable scientific and engineering applications. Instead, neural operators rely on post hoc UQ methods that ignore geometric inductive biases. In this work, we introduce DINOZAUR: a diffusion-based neural operator parametrization with uncertainty quantification. Inspired by the structure of the heat kernel, DINOZAUR replaces the dense tensor multiplier in FNOs with a dimensionality-independent diffusion multiplier that has a single learnable time parameter per channel, drastically reducing parameter count and memory footprint without compromising predictive performance. By defining priors over those time parameters, we cast DINOZAUR as a Bayesian neural operator to yield spatially correlated outputs and calibrated uncertainty estimates. Our method achieves competitive or superior performance across several PDE benchmarks while providing efficient uncertainty quantification.